Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF39 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9529,1.2752,-1.2848;-.4744,1.864,-.6676;-1.4786,.6994,-.6924;2.7578,.2583,.4963;.1712,.3138,2.0239;.9403,-.0782,1.5439;-.8884,-2.659,-.9004;-.2561,-2.0354,-1.3094;.3552,.1961,2.9609;-.385,-3.0751,-.1941;2.2466,-.5572,.5349;1.8053,-.6092,-.3409;.8091,-.667,-1.7728;1.2053,-.5927,-2.6467;.1902,.1036,-1.6765;-2.0793,-.5351,.5352;-1.3648,-.3118,1.1577;-1.7456,-1.3208,.062;.3659,2.743,.7073;.3184,1.9604,1.2919;-.3283,3.3262,1.0281; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071428/Gau-23658.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071428/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF39 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 5 5 5 5 6 7 7 7 8 11 12 13 13 16 16 19 19 2 3 15 19 16 11 6 9 17 20 11 8 10 18 13 12 13 14 15 17 18 20 21 0.978 0.9792 1.6831 1.8355 1.8416 0.9633 0.9877 0.9621 1.8711 1.8079 1.7188 0.9778 0.9621 1.8579 1.7949 0.982 1.7453 0.9624 0.9931 0.9736 0.976 0.978 0.9618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 6 9 9 17 8 8 10 4 4 6 8 8 8 12 12 14 3 3 17 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 15 15 9 17 20 17 20 20 10 18 18 6 12 12 12 14 15 14 15 15 17 18 18 20 21 21 103.587 103.5119 95.5144 106.0099 106.3508 95.8171 124.5346 119.3549 100.5959 104.154 93.1917 99.9403 101.0018 104.333 101.3494 98.754 122.524 101.3425 120.4943 104.5061 106.5371 91.8923 96.0224 104.1024 92.4221 102.1142 104.5215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 7 11 1 5 7 5 1 1 5 7 11 1 5 7 5 2 3 6 8 12 15 17 18 20 2 3 6 8 12 15 17 18 20 19 16 11 13 13 13 16 16 19 19 16 11 13 13 13 16 16 19 11 4 1 5 10 4 1 4 1 11 4 1 5 10 4 1 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.5806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.7744 172.4228 168.5421 175.8067 177.4645 167.3889 172.109 167.7846 188.5432 182.5333 175.139 183.768 172.577 170.0954 177.7427 176.5361 184.2504 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 3 3 3 2 2 15 15 3 3 15 15 9 9 17 17 20 20 6 6 9 9 20 20 6 6 9 9 17 17 10 10 10 18 18 18 8 8 10 10 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 19 19 19 19 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 8 12 14 8 12 14 17 18 17 18 20 21 20 21 4 12 4 12 4 12 3 18 3 18 3 18 2 21 2 21 2 21 12 14 15 12 14 15 3 17 3 17 8 14 15 8 14 15 125.387 24.981 -105.2792 20.8856 -79.5204 150.2194 -24.4667 -128.4959 78.9992 -25.03 30.2802 -74.3758 -67.0427 -171.6987 -89.1367 164.5777 133.7644 27.4789 32.6316 -73.654 -72.8006 21.9505 162.5155 -102.7334 25.0815 119.8326 78.8783 179.8218 -169.1235 -68.18 -28.1452 72.7983 -19.5648 116.7318 -125.3557 79.6983 -144.0052 -26.0926 23.3935 -68.8376 127.8268 35.5957 -169.2378 53.7312 -65.8864 -65.8445 157.1245 37.5069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 394.4314362194 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.49D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 39 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00125 0.00230 0.00318 0.00386 0.00429 0.00466 0.00694 0.00877 0.00955 0.01212 0.01374 0.01780 0.01893 0.02088 0.03337 0.03455 0.03706 0.03945 0.04162 0.04430 0.04718 0.04900 0.04997 0.05121 0.05302 0.05481 0.05667 0.05769 0.06118 0.06129 0.06327 0.06374 0.06536 0.06757 0.06928 0.07194 0.07501 0.07766 0.08289 0.09066 0.09814 0.10316 0.44514 0.45168 0.47347 0.48162 0.48828 0.50102 0.50592 0.50852 0.53284 0.54927 0.55009 0.55163 0.55780 0.64008 -4.53746975e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.85286 1.85442 3.30667 3.47875 3.51404 1.82391 1.86599 1.82361 3.50830 3.40287 3.31445 1.85301 1.82396 3.49616 3.41901 1.85640 3.36961 1.82314 1.86943 1.84793 1.85120 1.85550 1.82354 1.80410 1.81290 1.65757 1.85363 1.80039 1.79512 2.14705 2.10916 1.71043 1.83076 1.64954 1.87847 1.90155 1.83511 1.79587 1.50994 2.16889 1.80194 2.16464 1.90609 1.86665 1.61392 1.69631 1.81778 1.64350 1.90797 1.83598 2.99527 2.91034 2.99843 2.97333 3.02411 3.06310 2.95812 3.02430 2.95014 3.28057 3.13062 3.14914 3.26363 3.02665 2.91808 3.06620 3.03127 3.24403 2.12938 0.58992 -1.83935 0.31460 -1.22486 2.62905 -0.40750 -2.22434 1.40517 -0.41167 0.47843 -1.37719 -1.20506 -3.06068 -1.33501 3.02532 2.65635 0.73349 0.91255 -1.01030 -1.38496 0.29871 2.80394 -1.79558 0.43450 2.11817 1.35066 -3.01935 -2.87173 -0.95855 -0.47211 1.44107 -0.43804 1.84567 -2.33704 1.43777 -2.56170 -0.46123 0.44694 -1.17472 2.30052 0.67886 2.91833 0.66349 -1.58408 -1.37870 2.64965 0.40207 0.00001 0.00003 -0.00002 0.00004 0.00006 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00004 -0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00000 0.00001 -0.00004 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00004 0.00001 0.00001 0.00003 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00006 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00007 0.00002 -0.00003 -0.00000 0.00000 0.00007 0.00005 -0.00000 0.00007 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00024 -0.00001 0.00000 0.00004 -0.00016 0.00006 0.00005 0.00008 -0.00005 -0.00000 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00001 -0.00005 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00003 -0.00006 0.00002 0.00000 -0.00013 0.00003 -0.00002 -0.00013 0.00003 -0.00003 0.00002 0.00003 0.00008 0.00009 -0.00003 -0.00002 -0.00003 -0.00002 0.00007 0.00004 0.00006 0.00004 0.00008 0.00005 0.00004 0.00007 0.00006 0.00009 0.00001 0.00004 -0.00003 -0.00005 -0.00005 -0.00006 -0.00001 -0.00002 0.00034 0.00034 0.00042 0.00009 0.00009 0.00016 -0.00013 -0.00012 -0.00016 -0.00015 -0.00007 -0.00004 -0.00007 -0.00006 -0.00003 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00007 0.00002 -0.00003 -0.00000 0.00000 0.00007 0.00005 -0.00000 0.00007 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00024 -0.00001 0.00000 0.00004 -0.00016 0.00006 0.00005 0.00008 -0.00005 0.00000 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00001 -0.00005 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00003 -0.00006 0.00002 0.00000 -0.00013 0.00003 -0.00002 -0.00013 0.00003 -0.00003 0.00002 0.00003 0.00008 0.00009 -0.00003 -0.00002 -0.00003 -0.00002 0.00007 0.00004 0.00006 0.00004 0.00008 0.00005 0.00004 0.00007 0.00006 0.00009 0.00001 0.00004 -0.00003 -0.00005 -0.00005 -0.00006 -0.00001 -0.00002 0.00034 0.00034 0.00042 0.00009 0.00009 0.00016 -0.00013 -0.00012 -0.00016 -0.00015 -0.00007 -0.00004 -0.00007 -0.00006 -0.00003 -0.00006 1.85286 1.85442 3.30662 3.47876 3.51401 1.82391 1.86599 1.82361 3.50823 3.40289 3.31442 1.85300 1.82396 3.49623 3.41905 1.85640 3.36968 1.82314 1.86944 1.84793 1.85120 1.85551 1.82355 1.80410 1.81296 1.65756 1.85363 1.80037 1.79509 2.14707 2.10917 1.71042 1.83077 1.64955 1.87823 1.90154 1.83512 1.79591 1.50978 2.16895 1.80199 2.16473 1.90604 1.86665 1.61392 1.69634 1.81777 1.64349 1.90796 1.83598 2.99525 2.91037 2.99846 2.97333 3.02407 3.06308 2.95814 3.02425 2.95015 3.28056 3.13060 3.14915 3.26365 3.02666 2.91811 3.06614 3.03130 3.24403 2.12926 0.58995 -1.83938 0.31446 -1.22484 2.62902 -0.40748 -2.22431 1.40525 -0.41158 0.47839 -1.37722 -1.20509 -3.06070 -1.33494 3.02536 2.65641 0.73353 0.91263 -1.01025 -1.38492 0.29878 2.80400 -1.79549 0.43451 2.11821 1.35063 -3.01940 -2.87178 -0.95862 -0.47212 1.44105 -0.43770 1.84601 -2.33663 1.43786 -2.56162 -0.46107 0.44682 -1.17484 2.30037 0.67871 2.91826 0.66345 -1.58416 -1.37875 2.64962 0.40202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000019 0.000626 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.483676e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 5 5 5 5 6 7 7 7 8 11 12 13 13 16 16 19 19 2 3 15 19 16 11 6 9 17 20 11 8 10 18 13 12 13 14 15 17 18 20 21 0.9805 0.9813 1.7498 1.8409 1.8596 0.9652 0.9874 0.965 1.8565 1.8007 1.7539 0.9806 0.9652 1.8501 1.8093 0.9824 1.7831 0.9648 0.9893 0.9779 0.9796 0.9819 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 6 9 9 17 8 8 10 4 4 6 8 8 8 12 12 14 3 3 17 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 15 15 9 17 20 17 20 20 10 18 18 6 12 12 12 14 15 14 15 15 17 18 18 20 21 21 103.3674 103.8718 94.9716 106.2052 103.1549 102.8527 123.0166 120.8457 98.0002 104.895 94.5114 107.6285 108.9511 105.1442 102.8957 86.5134 124.2681 103.2436 124.0249 109.211 106.951 92.471 97.1916 104.1509 94.1658 109.3185 105.1939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 7 11 1 5 7 5 1 1 5 7 11 1 5 7 2 3 6 8 12 15 17 18 20 2 3 6 8 12 15 17 18 19 16 11 13 13 13 16 16 19 19 16 11 13 13 13 16 16 11 4 1 5 10 4 1 4 1 11 4 1 5 10 4 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.6165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.7502 171.7972 170.359 173.2687 175.5025 169.4879 173.2798 169.0304 187.9627 179.3716 180.4323 186.9923 173.414 167.1936 175.6803 173.6792 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 3 3 3 2 2 15 15 3 3 15 15 9 9 17 17 20 20 6 6 9 9 20 20 6 6 9 9 17 17 10 10 10 18 18 18 8 8 10 10 4 4 4 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 19 19 19 19 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 8 12 14 8 12 14 17 18 17 18 20 21 20 21 4 12 4 12 4 12 3 18 3 18 3 18 2 21 2 21 2 21 12 14 15 12 14 15 3 17 3 17 8 14 15 8 14 122.0047 33.8 -105.3872 18.0252 -70.1796 150.6332 -23.3482 -127.4454 80.5104 -23.5868 27.4118 -78.9073 -69.0447 -175.3639 -76.4904 173.3381 152.1975 42.0259 52.2855 -57.886 -79.3522 17.1148 160.6538 -102.8792 24.8952 121.3622 77.3871 -172.9959 -164.5381 -54.921 -27.0499 82.5671 -25.0976 105.7493 -133.9027 82.3784 -146.7747 -26.4267 25.6079 -67.3064 131.8103 38.896 167.208 38.0154 -90.7613 -78.9936 151.8138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0189244947 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9529,1.2752,-1.2848;-.4744,1.864,-.6676;-1.4786,.6994,-.6923;2.7578,.2583,.4963;.1712,.3138,2.0239;.9403,-.0782,1.5439;-.8884,-2.659,-.9005;-.2561,-2.0354,-1.3094;.3552,.1961,2.9609;-.385,-3.0751,-.1941;2.2466,-.5572,.5349;1.8053,-.6092,-.3409;.8091,-.667,-1.7728;1.2053,-.5927,-2.6467;.1902,.1036,-1.6766;-2.0793,-.5351,.5352;-1.3648,-.3118,1.1577;-1.7456,-1.3208,.062;.3659,2.743,.7073;.3183,1.9604,1.2919;-.3283,3.3262,1.0282; 0.000000 0.978045 0.000000 0.979183 1.537964 0.000000 4.239752 3.792064 4.421995 0.000000 3.624213 3.172357 3.201306 3.004429 0.000000 3.662935 3.265587 3.384705 2.124600 0.987652 0.000000 3.953399 4.547838 3.416142 4.874056 4.302585 3.997453 0.000000 3.383176 3.957842 3.058441 4.195814 4.100265 3.661048 0.977775 0.000000 4.571781 4.078741 4.118526 3.442404 0.962143 1.557352 4.960654 4.856809 0.000000 4.520736 4.962547 3.961165 4.633076 4.088238 3.709254 0.962071 1.530253 4.604619 0.000000 4.111649 3.835618 4.118493 0.963261 2.698706 1.718761 4.038070 3.442328 3.167078 3.714361 0.000000 3.471260 3.379413 3.552448 1.536436 3.019021 2.140764 3.430922 2.687266 3.695029 3.301516 0.982042 0.000000 2.667438 3.045489 2.875424 3.130902 3.972901 3.371154 2.758728 1.794907 4.833125 3.117242 2.720999 1.745324 0.000000 3.162555 3.573993 3.562602 3.607362 4.868827 4.230401 3.420938 2.450578 5.726261 3.834973 3.347840 2.382652 0.962380 0.000000 1.683111 2.135105 2.026921 3.367163 3.706444 3.311651 3.065535 2.215631 4.641303 3.554245 3.091253 2.213741 0.993075 1.567302 0.000000 2.803199 3.126983 1.841622 4.901883 2.828772 3.216256 2.826686 2.996272 3.513655 3.139151 4.325985 3.982924 3.699652 4.573461 3.232700 0.000000 2.941684 2.976306 2.111389 4.213984 1.871100 2.348820 3.157862 3.207257 2.543205 3.228488 3.672888 3.519064 3.666040 4.599737 3.259339 0.973638 0.000000 3.030022 3.505860 2.172863 4.791929 3.193006 3.309701 1.857899 2.147119 3.888193 2.234831 4.091990 3.643894 3.212567 4.071255 2.966255 0.976011 1.537417 0.000000 2.803924 1.835495 3.088274 3.455289 2.769848 2.998129 5.774023 5.223648 3.400817 5.935191 3.802373 3.795738 4.239761 4.804210 3.560893 4.093229 3.539733 4.624836 0.000000 2.953747 2.115955 2.959086 3.079039 1.807905 2.146143 5.253657 4.802337 2.428925 5.297047 3.260266 3.388153 4.066494 4.776718 3.503648 3.542424 2.830829 4.066755 0.978006 0.000000 3.153796 2.243884 3.344179 4.383888 3.211746 3.669474 6.313132 5.849430 3.741693 6.517195 4.685545 4.681231 5.008507 5.586961 4.239049 4.268335 3.784971 4.953457 0.961779 1.534023 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.3581,-1.2813,1.5452;1.2421,-.9307,1.3166;.0181,-1.6219,.6925;.9971,2.6473,.0847;1.2224,.2022,-1.6465;.8164,1.0191,-1.2681;-2.8886,-.2446,-.4581;-2.4038,.1967,.2673;1.5756,.4546,-2.5052;-2.8363,.3786,-1.1892;.2028,2.352,-.3732;-.3215,1.8946,.3199;-1.2089,.8738,1.4229;-1.4578,1.1971,2.2946;-.615,.0917,1.5705;-.6265,-1.8444,-1.0182;-.0127,-1.1761,-1.3711;-1.4584,-1.3533,-.8789;2.7896,-.2633,.5894;2.3595,-.0908,-.2718;3.3058,-1.0619,.4456; 1.3671863 0.9729087 0.9010911 -19.12846 -19.12725 -19.12504 -19.12363 -19.12259 -19.11476 -19.11242 -1.03082 -1.02106 -1.01649 -1.01256 -1.00522 -1.00125 -0.99137 -0.54514 -0.54300 -0.53278 -0.52773 -0.52682 -0.52267 -0.52107 -0.43086 -0.42727 -0.40915 -0.40332 -0.40295 -0.38853 -0.37612 -0.32923 -0.32816 -0.32404 -0.32142 -0.32118 -0.32000 -0.31274 0.00683 0.04427 0.05667 0.05898 0.08063 0.09142 0.10811 0.11282 0.11700 0.13812 0.14485 0.15018 0.15642 0.15829 0.16287 0.17908 0.18132 0.18973 0.20312 0.20496 0.21383 0.22655 0.22964 0.23263 0.24193 0.24398 0.25710 0.26438 0.26668 0.27579 0.28039 0.28404 0.28828 0.29572 0.30372 0.36409 0.37294 0.40978 0.43000 0.46404 0.46867 0.48238 0.50977 0.51883 0.53509 0.54174 0.55302 0.55968 0.57713 0.59499 0.60323 0.61983 0.63309 0.64872 0.65623 0.68308 0.89407 0.93361 0.94346 0.96853 0.97675 0.99447 1.00456 1.01813 1.02328 1.04344 1.04703 1.05434 1.06379 1.07166 1.08692 1.09378 1.09817 1.10181 1.11155 1.11991 1.14356 1.21528 1.23975 1.26460 1.27176 1.27643 1.29005 1.31065 1.31599 1.33961 1.35415 1.37417 1.38244 1.40363 1.41725 1.42637 1.44389 1.45416 1.47958 1.49226 1.52376 1.55210 1.57404 1.58970 1.60136 1.60797 1.63760 1.64863 1.71194 1.71689 1.73209 1.74385 1.76827 1.79014 1.81135 1.83524 2.01575 2.03165 2.04153 2.04924 2.06575 2.25507 2.27210 2.29475 2.31350 2.33578 2.34722 2.37954 2.41660 2.48024 2.56887 2.57785 2.60684 2.62396 2.64260 2.66979 2.69389 2.72184 2.73462 2.74553 2.75193 2.79813 2.82942 2.85028 3.06983 3.07177 3.08850 3.10184 3.10843 3.11716 3.12876 3.14350 3.14718 3.15861 3.17403 3.18860 3.19077 3.21596 3.30215 3.31397 3.32303 3.33641 3.34388 3.36421 3.37264 3.66528 3.68947 3.70520 3.72928 3.75158 3.76113 3.80531 3.90416 3.90666 3.91730 3.92867 3.93745 3.94915 3.95836 5.00841 5.01418 5.03002 5.03272 5.04074 5.05305 5.06118 5.35021 5.37768 5.40463 5.41668 5.47244 5.48082 5.49449 5.64890 5.66410 5.66869 5.67871 5.68491 5.74281 5.77025 49.88014 49.89217 49.89528 49.92034 49.93017 49.94028 49.98566 1-A. 3.3434 5.0693 -1.2565 6.2012 -48.9967 -56.7014 -41.1531 -7.6831 -8.5209 2.3925 -0.0463 -7.7510 7.7973 -7.6831 -8.5209 2.3925 44.6957 20.9957 -14.3525 21.5573 2.4450 -14.1619 -5.7341 28.1543 15.4809 -2.1306 -957.3763 -598.4250 -335.2526 -114.3483 -30.4157 7.3370 17.9391 -66.7115 22.0862 -189.6281 -167.1349 -175.6311 -18.8712 -14.8005 -12.8405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0747,1.3245,-1.3162;-.6197,1.942,-.7054;-1.5411,.709,-.7108;2.9331,-.3002,.5596;.1917,.4059,2.0366;.9306,-.0638,1.5802;-.7576,-2.6268,-.8423;-.1431,-1.9931,-1.2694;.3499,.3014,2.9828;-.209,-3.1267,-.2253;2.1284,-.8331,.5556;1.7511,-.7215,-.3446;.8101,-.5698,-1.8516;1.2042,-.5023,-2.7296;.1726,.1815,-1.763;-2.0276,-.5435,.5748;-1.3195,-.2552,1.1846;-1.6528,-1.3303,.1275;.2354,2.8137,.6722;.2188,2.0353,1.2704;-.3692,3.4517,1.0704; 0.000000 0.980491 0.000000 0.981315 1.539233 0.000000 4.713827 4.387495 4.759267 0.000000 3.699839 3.245992 3.262286 3.193060 0.000000 3.786475 3.413280 3.457594 2.259948 0.987437 0.000000 3.992176 4.572883 3.429055 4.582509 4.287972 3.909906 0.000000 3.446194 4.003769 3.093162 3.959072 4.098454 3.604897 0.980568 0.000000 4.643014 4.151437 4.169471 3.592654 0.965010 1.561453 4.942937 4.856904 0.000000 4.663966 5.107925 4.089333 4.298630 4.213825 3.733624 0.965196 1.542622 4.728266 0.000000 4.291646 4.104066 4.176939 0.965170 2.734880 1.753932 3.674265 3.136233 3.215882 3.366596 0.000000 3.621477 3.584030 3.608201 1.546609 3.061540 2.193260 3.189284 2.461817 3.752529 3.105100 0.982365 0.000000 2.725307 3.109225 2.909469 3.223851 4.056172 3.470924 2.776242 1.809260 4.933786 3.197102 2.757071 1.783119 0.000000 3.244693 3.660435 3.616576 3.721355 4.956501 4.340635 3.453080 2.483922 5.831605 3.893125 3.428676 2.456720 0.964765 0.000000 1.749815 2.201337 2.079049 3.639592 3.806330 3.436812 3.098270 2.252140 4.750686 3.668044 3.198481 2.306299 0.989262 1.570328 0.000000 2.823676 3.130207 1.859551 4.966623 2.821901 3.160941 2.821587 3.008949 3.487750 3.258896 4.166065 3.892991 3.733702 4.622241 3.291188 0.000000 2.968013 2.981445 2.137985 4.298489 1.856513 2.292615 3.169939 3.228972 2.516001 3.386223 3.552105 3.461842 3.721877 4.663767 3.332483 0.977881 0.000000 3.076714 3.531064 2.207638 4.719930 3.171913 3.223046 1.850089 2.160957 3.850430 2.331525 3.837641 3.489973 3.249755 4.124412 3.031760 0.979615 1.544113 0.000000 2.808503 1.840876 3.081949 4.121445 2.767858 3.096398 5.733970 5.197910 3.415224 6.024237 4.110474 3.978508 4.259974 4.848324 3.586456 4.049812 3.478256 4.586319 0.000000 2.978045 2.148382 2.963328 3.650616 1.800723 2.238012 5.210713 4.775916 2.440451 5.391304 3.519239 3.543416 4.108844 4.838405 3.555328 3.489942 2.760398 4.016934 0.981891 0.000000 3.273919 2.344216 3.473954 5.024191 3.244192 3.782578 6.384115 5.930551 3.754796 6.706692 4.986209 4.890105 5.108897 5.705212 4.360748 4.353944 3.828427 5.040200 0.964978 1.546593 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.6156,-1.8025,.9639;1.4469,-1.2839,.9275;.2965,-1.7852,.0361;.0594,2.8784,.9557;1.2315,1.0132,-1.3558;.6377,1.5565,-.7837;-2.7588,-.3734,-.62;-2.3436,-.1876,.2487;1.5392,1.5995,-2.0579;-2.9354,.4954,-1.0015;-.4516,2.311,.3654;-.7406,1.5552,.9224;-1.2663,.0318,1.6856;-1.5611,-.0395,2.6015;-.5684,-.6566,1.5529;-.3152,-1.3274,-1.6593;.2252,-.5127,-1.6806;-1.2046,-1.0179,-1.3893;2.8437,-.1369,.5779;2.3883,.3034,-.1724;3.57,-.6308,.1783; 1.3380509 0.9633464 0.8986497 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.31540601e+00 1.99442661e+00 -4.94359339e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000877142 0.000869711 -0.002537968 0.001026099 0.001813492 0.001093461 -0.001587861 -0.001180770 0.001147087 0.002331138 0.001647293 0.000263659 -0.002259096 0.000744856 -0.001496240 0.000820948 -0.000628507 -0.000028759 -0.003318568 -0.000392711 -0.000519558 0.002102088 0.002316039 -0.001408814 0.000203765 -0.000300260 0.002876175 0.001440561 -0.002631942 0.002344184 0.000645205 -0.001495776 0.001526927 -0.001211016 -0.000465180 -0.002262917 -0.000346076 -0.001276322 0.000593722 0.001405149 -0.000121550 -0.002298690 0.000064294 0.000348250 -0.000494836 -0.003242225 0.001383082 -0.000388276 0.002745589 0.001333518 0.002398520 0.000449296 -0.002616117 -0.001369113 0.001993097 0.000491380 -0.002540022 -0.000346669 -0.002857190 0.001973648 -0.002038576 0.003018703 0.001127810 0.003318568 0.001678577 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361319720631 -535.361331563954 -0.000011843324 -535.361331639171 -0.000000075216 -535.361331672881 -0.000000033710 -535.361331678631 -0.000000005750 -535.361331678648 -0.000000000018 -535.361331678709 -0.000000000061 -535.361331679 7 5.335118054712e+02 -2.049331238751e+03 5.886964223687e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8930.400S Mon Apr 24 15:57:57 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.739291 0.384692 0.348174 0.309474 -0.761598 0.418432 -0.702068 0.394252 0.345178 0.305086 -0.720033 0.424665 -0.776301 0.341755 0.419807 -0.773763 0.382563 0.401851 -0.731512 0.408786 0.319850 -0.00000 -19.13040 -19.12950 -19.12609 -19.12341 -19.12317 -19.11381 -19.11159 -1.02853 -1.02032 -1.01416 -1.01087 -1.00359 -1.00104 -0.98961 -0.54634 -0.54262 -0.53242 -0.52914 -0.52815 -0.52020 -0.51831 -0.42919 -0.42740 -0.40882 -0.40034 -0.40011 -0.38793 -0.37380 -0.33081 -0.32925 -0.32473 -0.32137 -0.32008 -0.31915 -0.31152 0.00688 0.04367 0.05603 0.05834 0.08052 0.09015 0.10766 0.11477 0.11589 0.13517 0.14426 0.15277 0.15493 0.15755 0.16237 0.17525 0.17886 0.18488 0.19651 0.20401 0.21609 0.22349 0.23047 0.23405 0.24104 0.24475 0.25971 0.26381 0.26734 0.27161 0.27668 0.28207 0.28418 0.29483 0.30044 0.36037 0.36326 0.39030 0.41446 0.45748 0.45883 0.47924 0.50979 0.51705 0.53027 0.54368 0.54803 0.55176 0.57451 0.58368 0.59807 0.61777 0.63272 0.63946 0.64510 0.67614 0.90393 0.91846 0.96230 0.97006 0.97490 0.99311 1.01376 1.02118 1.03293 1.04198 1.05453 1.05798 1.06792 1.07127 1.07592 1.08047 1.08573 1.09130 1.10467 1.10754 1.13727 1.23137 1.24303 1.26038 1.26487 1.27668 1.29516 1.31152 1.31468 1.32720 1.34500 1.36574 1.37376 1.39137 1.40675 1.42573 1.43514 1.44170 1.48615 1.49641 1.54521 1.55221 1.57249 1.58757 1.59653 1.61041 1.64368 1.65966 1.68944 1.70953 1.72487 1.74122 1.76485 1.78121 1.81014 1.84581 2.01844 2.03212 2.03307 2.05055 2.05534 2.21929 2.24767 2.27741 2.30603 2.31484 2.34374 2.36437 2.40553 2.45498 2.54830 2.56114 2.58285 2.59480 2.60647 2.66619 2.69231 2.70228 2.72106 2.73832 2.75272 2.78174 2.81526 2.83767 3.06337 3.07332 3.09048 3.09592 3.09920 3.11361 3.12318 3.13580 3.14394 3.15564 3.16585 3.17054 3.18566 3.20921 3.29863 3.31366 3.31727 3.32861 3.33486 3.35622 3.36466 3.67417 3.68865 3.70416 3.72454 3.73733 3.74341 3.78657 3.89355 3.90012 3.91615 3.92617 3.93031 3.93950 3.95063 5.00034 5.00565 5.01744 5.01916 5.03620 5.04061 5.05916 5.34051 5.37104 5.39645 5.40924 5.46489 5.47524 5.48493 5.63350 5.65166 5.66422 5.66806 5.68291 5.72895 5.75075 49.87174 49.88656 49.89049 49.91559 49.92975 49.93247 49.97162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.738535 0.386768 0.346219 0.318534 -0.749761 0.420741 -0.705199 0.390205 0.344879 0.307456 -0.723152 0.407778 -0.758489 0.349025 0.401400 -0.772583 0.378657 0.405518 -0.739014 0.406571 0.322982 -0.00000 8.37136071e-01 2.68457000e+00 4.68272528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1278 6.8235 1.1902 7.2460 -44.9333 -52.7531 -42.6574 -2.3184 -11.9818 -3.7900 1.8480 -5.9718 4.1238 -2.3184 -11.9818 -3.7900 43.9274 43.9206 24.4540 15.3419 5.8019 -13.9693 -11.2025 30.9881 3.5733 2.2793 -802.6429 -530.8136 -364.7319 -111.4202 -64.6943 48.0965 23.8426 -72.7552 -42.3288 -224.5430 -186.4508 -158.8242 -31.5669 -18.6929 10.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3613317 2.931E-9 3.055E-5 -5.3508093,-3.1478739,8.4986832,-4.5419634,-3.9762906,3.7339972 C01 [X(H14O7)] 2.5760187 0.2809075 1.1883648 0.000028961 0.000039430 -0.000042431 -0.000019371 0.000004051 -0.000037754 0.000026833 -0.000006231 -0.000045664 0.000005457 -0.000023999 -0.000010577 -0.000044839 -0.000021007 -0.000024239 0.000033397 0.000012229 0.000083128 0.000036456 -0.000054291 -0.000017162 -0.000024568 0.000043219 -0.000009982 0.000011507 0.000015376 -0.000014566 0.000007661 0.000021176 0.000041101 -0.000082599 0.000018822 -0.000016377 -0.000005406 -0.000031868 0.000010542 0.000034537 -0.000062069 -0.000032757 -0.000003771 0.000014356 -0.000002993 -0.000037698 0.000006142 0.000072774 0.000015430 -0.000002799 0.000013287 0.000006927 -0.000031850 0.000015302 -0.000011625 0.000042019 0.000020302 -0.000006356 0.000018015 0.000021480 0.000008539 -0.000015679 -0.000024122 0.000020530 0.000014957 0.000000707 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0747,1.3245,-1.3162;-.6197,1.942,-.7054;-1.5411,.709,-.7108;2.9331,-.3002,.5596;.1917,.4059,2.0366;.9306,-.0638,1.5802;-.7576,-2.6268,-.8423;-.1431,-1.9931,-1.2694;.3499,.3014,2.9828;-.209,-3.1267,-.2253;2.1284,-.8331,.5556;1.7511,-.7215,-.3446;.8101,-.5698,-1.8516;1.2042,-.5023,-2.7296;.1726,.1815,-1.763;-2.0276,-.5435,.5748;-1.3195,-.2552,1.1846;-1.6528,-1.3303,.1275;.2354,2.8137,.6722;.2188,2.0353,1.2704;-.3692,3.4517,1.0704; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF39 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0747,1.3245,-1.3162;-.6197,1.942,-.7054;-1.5411,.709,-.7108;2.9331,-.3002,.5596;.1917,.4059,2.0366;.9306,-.0638,1.5802;-.7576,-2.6268,-.8423;-.1431,-1.9931,-1.2694;.3499,.3014,2.9828;-.209,-3.1267,-.2253;2.1284,-.8331,.5556;1.7511,-.7215,-.3446;.8101,-.5698,-1.8516;1.2042,-.5023,-2.7296;.1726,.1815,-1.763;-2.0276,-.5435,.5748;-1.3195,-.2552,1.1846;-1.6528,-1.3303,.1275;.2354,2.8137,.6722;.2188,2.0353,1.2704;-.3692,3.4517,1.0704; Optimization 7H2O-solo/ CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF39/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 5 5 5 5 6 7 7 7 8 11 12 13 13 16 16 19 19 2 3 15 19 16 11 6 9 17 20 11 8 10 18 13 12 13 14 15 17 18 20 21 0.9805 0.9813 1.7498 1.8409 1.8596 0.9652 0.9874 0.965 1.8565 1.8007 1.7539 0.9806 0.9652 1.8501 1.8093 0.9824 1.7831 0.9648 0.9893 0.9779 0.9796 0.9819 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 6 9 9 17 8 8 10 4 4 6 8 8 8 12 12 14 3 3 17 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 15 15 9 17 20 17 20 20 10 18 18 6 12 12 12 14 15 14 15 15 17 18 18 20 21 21 103.3674 103.8718 94.9716 106.2052 103.1549 102.8527 123.0166 120.8457 98.0002 104.895 94.5114 107.6285 108.9511 105.1442 102.8957 86.5134 124.2681 103.2436 124.0249 109.211 106.951 92.471 97.1916 104.1509 94.1658 109.3185 105.1939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 7 11 1 5 7 5 1 1 5 7 11 1 5 7 5 2 3 6 8 12 15 17 18 20 2 3 6 8 12 15 17 18 20 19 16 11 13 13 13 16 16 19 19 16 11 13 13 13 16 16 19 11 4 1 5 10 4 1 4 1 11 4 1 5 10 4 1 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.6165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.7502 171.7972 170.359 173.2687 175.5025 169.4879 173.2798 169.0304 187.9627 179.3716 180.4323 186.9923 173.414 167.1936 175.6803 173.6792 185.8695 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 3 3 3 2 2 15 15 3 3 15 15 9 9 17 17 20 20 6 6 9 9 20 20 6 6 9 9 17 17 10 10 10 18 18 18 8 8 10 10 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 19 19 19 19 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 8 12 14 8 12 14 17 18 17 18 20 21 20 21 4 12 4 12 4 12 3 18 3 18 3 18 2 21 2 21 2 21 12 14 15 12 14 15 3 17 3 17 8 14 15 8 14 15 122.0047 33.8 -105.3872 18.0252 -70.1796 150.6332 -23.3482 -127.4454 80.5104 -23.5868 27.4118 -78.9073 -69.0447 -175.3639 -76.4904 173.3381 152.1975 42.0259 52.2855 -57.886 -79.3522 17.1148 160.6538 -102.8792 24.8952 121.3622 77.3871 -172.9959 -164.5381 -54.921 -27.0499 82.5671 -25.0976 105.7493 -133.9027 82.3784 -146.7747 -26.4267 25.6079 -67.3064 131.8103 38.896 167.208 38.0154 -90.7613 -78.9936 151.8138 23.0372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00054 0.00076 0.00087 0.00098 0.00165 0.00185 0.00243 0.00313 0.00357 0.00382 0.00418 0.00473 0.00553 0.00595 0.00679 0.00721 0.00806 0.00821 0.00897 0.00996 0.01038 0.01111 0.01126 0.01196 0.01244 0.01292 0.01346 0.01414 0.01456 0.01495 0.01563 0.01687 0.01792 0.01884 0.01945 0.02017 0.04209 0.04312 0.04730 0.05355 0.05456 0.06208 0.06288 0.39605 0.40541 0.42171 0.43326 0.44491 0.45070 0.45477 0.45861 0.47269 0.52621 0.52630 0.52733 0.52743 0.52818 Angle between quadratic step and forces= 61.19 degrees. 1 2 3 0.01150582 0.00009774 0.00000001 0.00008649 0.00001822 0.00001822 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.85286 1.85442 3.30667 3.47875 3.51404 1.82391 1.86599 1.82361 3.50830 3.40287 3.31445 1.85301 1.82396 3.49616 3.41901 1.85640 3.36961 1.82314 1.86943 1.84793 1.85120 1.85550 1.82354 1.80410 1.81290 1.65757 1.85363 1.80039 1.79512 2.14705 2.10916 1.71043 1.83076 1.64954 1.87847 1.90155 1.83511 1.79587 1.50994 2.16889 1.80194 2.16464 1.90609 1.86665 1.61392 1.69631 1.81778 1.64350 1.90797 1.83598 2.99527 2.91034 2.99843 2.97333 3.02411 3.06310 2.95812 3.02430 2.95014 3.28057 3.13062 3.14914 3.26363 3.02665 2.91808 3.06620 3.03127 3.24403 2.12938 0.58992 -1.83935 0.31460 -1.22486 2.62905 -0.40750 -2.22434 1.40517 -0.41167 0.47843 -1.37719 -1.20506 -3.06068 -1.33501 3.02532 2.65635 0.73349 0.91255 -1.01030 -1.38496 0.29871 2.80394 -1.79558 0.43450 2.11817 1.35066 -3.01935 -2.87173 -0.95855 -0.47211 1.44107 -0.43804 1.84567 -2.33704 1.43777 -2.56170 -0.46123 0.44694 -1.17472 2.30052 0.67886 2.91833 0.66349 -1.58408 -1.37870 2.64965 0.40207 0.00001 0.00003 -0.00002 0.00004 0.00006 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00004 -0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00000 0.00001 -0.00004 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00004 0.00001 0.00001 0.00003 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00006 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00004 -0.00122 0.00138 0.00205 -0.00002 -0.00001 -0.00002 -0.00067 -0.00080 -0.00125 -0.00012 0.00010 0.00448 -0.00013 -0.00022 0.00206 -0.00003 0.00008 -0.00004 -0.00020 0.00006 -0.00002 0.00007 0.00069 -0.00296 0.00013 -0.00411 0.00125 0.00484 -0.00283 -0.00005 -0.00090 -0.00286 -0.00945 0.00615 0.00008 0.00499 -0.01612 0.00843 0.00415 0.00350 -0.00131 -0.00001 0.00272 0.00305 -0.00068 0.00089 0.00535 0.00012 -0.00391 0.00075 -0.00368 -0.00324 0.00028 0.00099 -0.00154 -0.00338 0.00285 -0.00138 -0.00153 0.00385 -0.00682 0.00022 0.00276 -0.00347 0.00380 -0.00219 -0.00737 0.00821 0.00536 -0.00700 0.00858 0.00573 0.00428 0.00468 0.00460 0.00500 -0.00343 -0.00440 -0.00008 -0.00105 0.01586 0.01155 0.01351 0.00920 0.01477 0.01047 -0.00559 -0.00197 -0.00455 -0.00093 -0.00510 -0.00148 0.00000 0.00675 -0.00018 0.00656 0.00385 0.01059 0.02099 0.01350 0.02528 0.01018 0.00269 0.01446 -0.01503 -0.01866 -0.01845 -0.02207 -0.02198 -0.02075 -0.02236 -0.01225 -0.01102 -0.01263 -0.00008 -0.00005 -0.00122 0.00138 0.00203 -0.00002 0.00000 -0.00002 -0.00067 -0.00079 -0.00124 -0.00012 0.00010 0.00447 -0.00012 -0.00022 0.00205 -0.00003 0.00008 -0.00004 -0.00021 0.00007 -0.00002 0.00007 0.00068 -0.00296 0.00013 -0.00410 0.00125 0.00484 -0.00283 -0.00006 -0.00093 -0.00290 -0.00950 0.00614 0.00005 0.00496 -0.01612 0.00842 0.00411 0.00354 -0.00130 -0.00006 0.00272 0.00304 -0.00071 0.00090 0.00535 0.00011 -0.00393 0.00075 -0.00369 -0.00326 0.00027 0.00098 -0.00156 -0.00345 0.00285 -0.00137 -0.00150 0.00383 -0.00681 0.00019 0.00277 -0.00348 0.00379 -0.00218 -0.00738 0.00821 0.00534 -0.00701 0.00858 0.00571 0.00428 0.00469 0.00460 0.00500 -0.00343 -0.00440 -0.00007 -0.00105 0.01587 0.01154 0.01351 0.00918 0.01478 0.01046 -0.00559 -0.00198 -0.00455 -0.00094 -0.00510 -0.00150 0.00001 0.00675 -0.00018 0.00656 0.00384 0.01059 0.02098 0.01345 0.02530 0.01016 0.00263 0.01449 -0.01506 -0.01866 -0.01845 -0.02205 -0.02198 -0.02077 -0.02235 -0.01226 -0.01105 -0.01263 1.85278 1.85437 3.30545 3.48013 3.51607 1.82388 1.86599 1.82359 3.50763 3.40208 3.31321 1.85289 1.82405 3.50063 3.41889 1.85618 3.37166 1.82311 1.86952 1.84789 1.85099 1.85558 1.82353 1.80417 1.81358 1.65460 1.85377 1.79629 1.79637 2.15188 2.10633 1.71037 1.82984 1.64663 1.86897 1.90769 1.83516 1.80083 1.49382 2.17730 1.80605 2.16819 1.90479 1.86658 1.61665 1.69935 1.81707 1.64440 1.91332 1.83609 2.99135 2.91109 2.99474 2.97006 3.02438 3.06408 2.95657 3.02086 2.95299 3.27919 3.12912 3.15297 3.25683 3.02683 2.92085 3.06272 3.03507 3.24185 2.12201 0.59813 -1.83402 0.30759 -1.21629 2.63475 -0.40322 -2.21965 1.40977 -0.40666 0.47500 -1.38160 -1.20513 -3.06172 -1.31914 3.03686 2.66985 0.74267 0.92734 -0.99984 -1.39055 0.29673 2.79939 -1.79652 0.42940 2.11667 1.35067 -3.01260 -2.87192 -0.95199 -0.46827 1.45166 -0.41706 1.85912 -2.31174 1.44794 -2.55907 -0.44675 0.43189 -1.19338 2.28208 0.65681 2.89635 0.64272 -1.60643 -1.39096 2.63860 0.38944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000019 0.055519 0.011523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.283390e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.7716383148 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0184688485 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.980491 0.000000 0.981315 1.539233 0.000000 4.713827 4.387495 4.759267 0.000000 3.699839 3.245992 3.262286 3.193060 0.000000 3.786475 3.413280 3.457594 2.259948 0.987437 0.000000 3.992176 4.572883 3.429055 4.582509 4.287972 3.909906 0.000000 3.446194 4.003769 3.093162 3.959072 4.098454 3.604897 0.980568 0.000000 4.643014 4.151437 4.169471 3.592654 0.965010 1.561453 4.942937 4.856904 0.000000 4.663966 5.107925 4.089333 4.298630 4.213825 3.733624 0.965196 1.542622 4.728266 0.000000 4.291646 4.104066 4.176939 0.965170 2.734880 1.753932 3.674265 3.136233 3.215882 3.366596 0.000000 3.621477 3.584030 3.608201 1.546609 3.061540 2.193260 3.189284 2.461817 3.752529 3.105100 0.982365 0.000000 2.725307 3.109225 2.909469 3.223851 4.056172 3.470924 2.776242 1.809260 4.933786 3.197102 2.757071 1.783119 0.000000 3.244693 3.660435 3.616576 3.721355 4.956501 4.340635 3.453080 2.483922 5.831605 3.893125 3.428676 2.456720 0.964765 0.000000 1.749815 2.201337 2.079049 3.639592 3.806330 3.436812 3.098270 2.252140 4.750686 3.668044 3.198481 2.306299 0.989262 1.570328 0.000000 2.823676 3.130207 1.859551 4.966623 2.821901 3.160941 2.821587 3.008949 3.487750 3.258896 4.166065 3.892991 3.733702 4.622241 3.291188 0.000000 2.968013 2.981445 2.137985 4.298489 1.856513 2.292615 3.169939 3.228972 2.516001 3.386223 3.552105 3.461842 3.721877 4.663767 3.332483 0.977881 0.000000 3.076714 3.531064 2.207638 4.719930 3.171913 3.223046 1.850089 2.160957 3.850430 2.331525 3.837641 3.489973 3.249755 4.124412 3.031760 0.979615 1.544113 0.000000 2.808503 1.840876 3.081949 4.121445 2.767858 3.096398 5.733970 5.197910 3.415224 6.024237 4.110474 3.978508 4.259974 4.848324 3.586456 4.049812 3.478256 4.586319 0.000000 2.978045 2.148382 2.963328 3.650616 1.800723 2.238012 5.210713 4.775916 2.440451 5.391304 3.519239 3.543416 4.108844 4.838405 3.555328 3.489942 2.760398 4.016934 0.981891 0.000000 3.273919 2.344216 3.473954 5.024191 3.244192 3.782578 6.384115 5.930551 3.754796 6.706692 4.986209 4.890105 5.108897 5.705212 4.360748 4.353944 3.828427 5.040200 0.964978 1.546593 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.6156,-1.8025,.9639;1.4469,-1.2839,.9275;.2965,-1.7852,.0361;.0594,2.8784,.9557;1.2315,1.0132,-1.3558;.6377,1.5565,-.7837;-2.7588,-.3734,-.62;-2.3436,-.1876,.2487;1.5392,1.5995,-2.0579;-2.9354,.4954,-1.0015;-.4516,2.311,.3654;-.7406,1.5552,.9224;-1.2663,.0318,1.6856;-1.5611,-.0395,2.6015;-.5684,-.6566,1.5529;-.3152,-1.3274,-1.6593;.2252,-.5127,-1.6806;-1.2046,-1.0179,-1.3893;2.8437,-.1369,.5779;2.3883,.3034,-.1724;3.57,-.6308,.1783; 1.3380509 0.9633464 0.8986497 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361331678707 -535.361331679 1 5.335117967421e+02 -2.049331236289e+03 5.886964286354e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.01D+01 1.54D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.18D+00 1.59D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.11D-02 1.22D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.27D-05 5.50D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.99D-08 2.23D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.98D-11 6.59D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.12D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.121 -0.813 74.396 -0.351 -0.731 75.544 71.910 -0.658 69.270 -0.466 -1.038 70.828 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1836.700S Mon Apr 24 16:01:48 2023 -19.13040 -19.12950 -19.12609 -19.12341 -19.12317 -19.11381 -19.11159 -1.02853 -1.02032 -1.01416 -1.01087 -1.00359 -1.00104 -0.98961 -0.54634 -0.54262 -0.53242 -0.52914 -0.52815 -0.52020 -0.51831 -0.42919 -0.42740 -0.40882 -0.40034 -0.40011 -0.38793 -0.37380 -0.33081 -0.32925 -0.32473 -0.32137 -0.32008 -0.31915 -0.31152 0.00688 0.04367 0.05603 0.05834 0.08052 0.09015 0.10766 0.11477 0.11589 0.13517 0.14426 0.15277 0.15493 0.15755 0.16237 0.17525 0.17886 0.18488 0.19651 0.20401 0.21609 0.22349 0.23047 0.23405 0.24104 0.24475 0.25971 0.26381 0.26734 0.27161 0.27668 0.28207 0.28418 0.29483 0.30044 0.36037 0.36326 0.39030 0.41446 0.45748 0.45883 0.47924 0.50979 0.51705 0.53027 0.54368 0.54803 0.55176 0.57451 0.58368 0.59807 0.61777 0.63272 0.63946 0.64510 0.67614 0.90393 0.91846 0.96230 0.97006 0.97490 0.99311 1.01376 1.02118 1.03293 1.04198 1.05453 1.05798 1.06792 1.07127 1.07592 1.08047 1.08573 1.09130 1.10467 1.10754 1.13727 1.23137 1.24303 1.26038 1.26487 1.27668 1.29516 1.31152 1.31468 1.32720 1.34500 1.36574 1.37376 1.39137 1.40675 1.42573 1.43514 1.44170 1.48615 1.49641 1.54521 1.55221 1.57249 1.58757 1.59653 1.61041 1.64368 1.65966 1.68944 1.70953 1.72487 1.74122 1.76485 1.78121 1.81014 1.84581 2.01844 2.03212 2.03307 2.05055 2.05534 2.21929 2.24767 2.27741 2.30603 2.31484 2.34374 2.36437 2.40553 2.45498 2.54830 2.56114 2.58285 2.59480 2.60647 2.66619 2.69231 2.70228 2.72106 2.73832 2.75272 2.78174 2.81526 2.83767 3.06337 3.07332 3.09048 3.09592 3.09920 3.11361 3.12318 3.13580 3.14394 3.15564 3.16585 3.17054 3.18566 3.20921 3.29863 3.31366 3.31727 3.32861 3.33486 3.35622 3.36466 3.67417 3.68865 3.70416 3.72454 3.73733 3.74341 3.78657 3.89355 3.90012 3.91615 3.92617 3.93031 3.93950 3.95063 5.00034 5.00565 5.01744 5.01916 5.03620 5.04061 5.05916 5.34051 5.37104 5.39645 5.40924 5.46489 5.47524 5.48493 5.63350 5.65166 5.66422 5.66806 5.68291 5.72895 5.75075 49.87174 49.88656 49.89049 49.91559 49.92975 49.93247 49.97162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.738535 0.386768 0.346218 0.318533 -0.749761 0.420741 -0.705200 0.390205 0.344879 0.307456 -0.723152 0.407778 -0.758489 0.349025 0.401400 -0.772582 0.378656 0.405517 -0.739013 0.406571 0.322982 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.005548 0.015859 -0.007539 0.003160 -0.008063 0.011592 -0.009460 0.00000 8.37136101e-01 2.68456994e+00 4.68272418e-01 7.81205054e+01 -8.12980542e-01 7.43958218e+01 -3.51198122e-01 -7.30924769e-01 7.55439905e+01 -16.3841 -11.5231 -5.1757 -0.0008 -0.0006 0.0005 39.5083 42.8131 46.2749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5076 42.7020 46.1800 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0747,1.3245,-1.3162;-.6197,1.942,-.7054;-1.5411,.709,-.7108;2.9331,-.3002,.5596;.1917,.4059,2.0366;.9306,-.0638,1.5802;-.7576,-2.6268,-.8423;-.1431,-1.9931,-1.2694;.3499,.3014,2.9828;-.209,-3.1267,-.2253;2.1284,-.8331,.5556;1.7511,-.7215,-.3446;.8101,-.5698,-1.8516;1.2042,-.5023,-2.7296;.1726,.1815,-1.763;-2.0276,-.5435,.5748;-1.3195,-.2552,1.1846;-1.6528,-1.3303,.1275;.2354,2.8137,.6722;.2188,2.0353,1.2704;-.3692,3.4517,1.0704; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0747,1.3245,-1.3162;-.6197,1.942,-.7054;-1.5411,.709,-.7108;2.9331,-.3002,.5596;.1917,.4059,2.0366;.9306,-.0638,1.5802;-.7576,-2.6268,-.8423;-.1431,-1.9931,-1.2694;.3499,.3014,2.9828;-.209,-3.1267,-.2253;2.1284,-.8331,.5556;1.7511,-.7215,-.3446;.8101,-.5698,-1.8516;1.2042,-.5023,-2.7296;.1726,.1815,-1.763;-2.0276,-.5435,.5748;-1.3195,-.2552,1.1846;-1.6528,-1.3303,.1275;.2354,2.8137,.6722;.2188,2.0353,1.2704;-.3692,3.4517,1.0704; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.7716383148 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0184688485 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980491 0.000000 0.981315 1.539233 0.000000 4.713827 4.387495 4.759267 0.000000 3.699839 3.245992 3.262286 3.193060 0.000000 3.786475 3.413280 3.457594 2.259948 0.987437 0.000000 3.992176 4.572883 3.429055 4.582509 4.287972 3.909906 0.000000 3.446194 4.003769 3.093162 3.959072 4.098454 3.604897 0.980568 0.000000 4.643014 4.151437 4.169471 3.592654 0.965010 1.561453 4.942937 4.856904 0.000000 4.663966 5.107925 4.089333 4.298630 4.213825 3.733624 0.965196 1.542622 4.728266 0.000000 4.291646 4.104066 4.176939 0.965170 2.734880 1.753932 3.674265 3.136233 3.215882 3.366596 0.000000 3.621477 3.584030 3.608201 1.546609 3.061540 2.193260 3.189284 2.461817 3.752529 3.105100 0.982365 0.000000 2.725307 3.109225 2.909469 3.223851 4.056172 3.470924 2.776242 1.809260 4.933786 3.197102 2.757071 1.783119 0.000000 3.244693 3.660435 3.616576 3.721355 4.956501 4.340635 3.453080 2.483922 5.831605 3.893125 3.428676 2.456720 0.964765 0.000000 1.749815 2.201337 2.079049 3.639592 3.806330 3.436812 3.098270 2.252140 4.750686 3.668044 3.198481 2.306299 0.989262 1.570328 0.000000 2.823676 3.130207 1.859551 4.966623 2.821901 3.160941 2.821587 3.008949 3.487750 3.258896 4.166065 3.892991 3.733702 4.622241 3.291188 0.000000 2.968013 2.981445 2.137985 4.298489 1.856513 2.292615 3.169939 3.228972 2.516001 3.386223 3.552105 3.461842 3.721877 4.663767 3.332483 0.977881 0.000000 3.076714 3.531064 2.207638 4.719930 3.171913 3.223046 1.850089 2.160957 3.850430 2.331525 3.837641 3.489973 3.249755 4.124412 3.031760 0.979615 1.544113 0.000000 2.808503 1.840876 3.081949 4.121445 2.767858 3.096398 5.733970 5.197910 3.415224 6.024237 4.110474 3.978508 4.259974 4.848324 3.586456 4.049812 3.478256 4.586319 0.000000 2.978045 2.148382 2.963328 3.650616 1.800723 2.238012 5.210713 4.775916 2.440451 5.391304 3.519239 3.543416 4.108844 4.838405 3.555328 3.489942 2.760398 4.016934 0.981891 0.000000 3.273919 2.344216 3.473954 5.024191 3.244192 3.782578 6.384115 5.930551 3.754796 6.706692 4.986209 4.890105 5.108897 5.705212 4.360748 4.353944 3.828427 5.040200 0.964978 1.546593 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.6156,-1.8025,.9639;1.4469,-1.2839,.9275;.2965,-1.7852,.0361;.0594,2.8784,.9557;1.2315,1.0132,-1.3558;.6377,1.5565,-.7837;-2.7588,-.3734,-.62;-2.3436,-.1876,.2487;1.5392,1.5995,-2.0579;-2.9354,.4954,-1.0015;-.4516,2.311,.3654;-.7406,1.5552,.9224;-1.2663,.0318,1.6856;-1.5611,-.0395,2.6015;-.5684,-.6566,1.5529;-.3152,-1.3274,-1.6593;.2252,-.5127,-1.6806;-1.2046,-1.0179,-1.3893;2.8437,-.1369,.5779;2.3883,.3034,-.1724;3.57,-.6308,.1783; 1.3380509 0.9633464 0.8986497 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361331678701 -535.361331679 1 5.335118095181e+02 -2.049331239898e+03 5.886964194683e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT43.700S Mon Apr 24 16:01:54 2023 -19.13040 -19.12950 -19.12609 -19.12341 -19.12317 -19.11381 -19.11159 -1.02853 -1.02032 -1.01416 -1.01087 -1.00359 -1.00104 -0.98961 -0.54634 -0.54262 -0.53242 -0.52914 -0.52815 -0.52020 -0.51831 -0.42919 -0.42740 -0.40882 -0.40034 -0.40011 -0.38793 -0.37380 -0.33081 -0.32925 -0.32473 -0.32137 -0.32008 -0.31915 -0.31152 0.00688 0.04367 0.05603 0.05834 0.08052 0.09015 0.10766 0.11477 0.11589 0.13517 0.14426 0.15277 0.15493 0.15755 0.16237 0.17525 0.17886 0.18488 0.19651 0.20401 0.21609 0.22349 0.23047 0.23405 0.24104 0.24475 0.25971 0.26381 0.26734 0.27161 0.27668 0.28207 0.28418 0.29483 0.30044 0.36037 0.36326 0.39030 0.41446 0.45748 0.45883 0.47924 0.50979 0.51705 0.53027 0.54368 0.54803 0.55176 0.57451 0.58368 0.59807 0.61777 0.63272 0.63946 0.64510 0.67614 0.90393 0.91846 0.96230 0.97006 0.97490 0.99311 1.01376 1.02118 1.03293 1.04198 1.05453 1.05798 1.06792 1.07127 1.07592 1.08047 1.08573 1.09130 1.10467 1.10754 1.13727 1.23137 1.24303 1.26038 1.26487 1.27668 1.29516 1.31152 1.31468 1.32720 1.34500 1.36574 1.37376 1.39137 1.40675 1.42573 1.43514 1.44170 1.48615 1.49641 1.54521 1.55221 1.57249 1.58757 1.59653 1.61041 1.64368 1.65966 1.68944 1.70953 1.72487 1.74122 1.76485 1.78121 1.81014 1.84581 2.01844 2.03212 2.03307 2.05055 2.05534 2.21929 2.24767 2.27741 2.30603 2.31484 2.34374 2.36437 2.40553 2.45498 2.54830 2.56114 2.58285 2.59480 2.60647 2.66619 2.69231 2.70228 2.72106 2.73832 2.75272 2.78174 2.81526 2.83767 3.06337 3.07332 3.09048 3.09592 3.09920 3.11361 3.12318 3.13580 3.14394 3.15564 3.16585 3.17054 3.18566 3.20921 3.29863 3.31366 3.31727 3.32861 3.33486 3.35622 3.36466 3.67417 3.68865 3.70416 3.72454 3.73733 3.74341 3.78657 3.89355 3.90012 3.91615 3.92617 3.93031 3.93950 3.95063 5.00034 5.00565 5.01744 5.01916 5.03620 5.04061 5.05916 5.34051 5.37104 5.39645 5.40924 5.46489 5.47524 5.48493 5.63350 5.65166 5.66422 5.66806 5.68291 5.72895 5.75075 49.87174 49.88656 49.89049 49.91559 49.92975 49.93247 49.97162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.738535 0.386768 0.346219 0.318534 -0.749761 0.420741 -0.705199 0.390204 0.344879 0.307456 -0.723152 0.407778 -0.758489 0.349026 0.401400 -0.772583 0.378657 0.405518 -0.739014 0.406571 0.322982 0.00000 2.1278 6.8235 1.1902 7.2460 -44.9333 -52.7531 -42.6574 -2.3184 -11.9818 -3.7900 1.8480 -5.9718 4.1238 -2.3184 -11.9818 -3.7900 43.9275 43.9206 24.4540 15.3419 5.8019 -13.9693 -11.2025 30.9881 3.5733 2.2793 -802.6429 -530.8136 -364.7319 -111.4201 -64.6943 48.0965 23.8426 -72.7552 -42.3288 -224.5430 -186.4508 -158.8242 -31.5669 -18.6929 10.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3613317 RMSD=3.593e-09 Dipole=2.5760187,0.2809075,1.1883648 Quadrupole=-5.3508104,-3.1478736,8.498684,-4.5419624,-3.9762904,3.7339975 PG=C01 [X(H14O7)] 0 -1.0746598821 1.3244673721 -1.3162103086 0 -0.6197479021 1.9419704125 -0.7053846019 0 -1.5411091996 0.7089651638 -0.7107679167 0 2.933087311 -0.3002084181 0.5595699155 0 0.1916737324 0.4059127394 2.0366191573 0 0.9306191015 -0.0638049881 1.5801584669 0 -0.7575926493 -2.6267825416 -0.8423310536 0 -0.1431299937 -1.9931099467 -1.2694246801 0 0.3498624891 0.3014193799 2.9828234415 0 -0.209047469 -3.126729786 -0.2252774417 0 2.1283858535 -0.8331183542 0.5555665501 0 1.7511238356 -0.7214968634 -0.3445756342 0 0.8101331685 -0.5697977098 -1.8515714153 0 1.2042061523 -0.5023187316 -2.7295944131 0 0.1726330343 0.1814645525 -1.7630399526 0 -2.0275522313 -0.5434589217 0.5748199488 0 -1.3194837442 -0.255182463 1.184563801 0 -1.6527624323 -1.3302765619 0.1274997173 0 0.2354361081 2.8136811467 0.6721513074 0 0.2188027284 2.0352555666 1.270387597 0 -0.3691810215 3.4516682046 1.0703899297 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0747,1.3245,-1.3162;-.6197,1.942,-.7054;-1.5411,.709,-.7108;2.9331,-.3002,.5596;.1917,.4059,2.0366;.9306,-.0638,1.5802;-.7576,-2.6268,-.8423;-.1431,-1.9931,-1.2694;.3499,.3014,2.9828;-.209,-3.1267,-.2253;2.1284,-.8331,.5556;1.7511,-.7215,-.3446;.8101,-.5698,-1.8516;1.2042,-.5023,-2.7296;.1726,.1815,-1.763;-2.0276,-.5435,.5748;-1.3195,-.2552,1.1846;-1.6528,-1.3303,.1275;.2354,2.8137,.6722;.2188,2.0353,1.2704;-.3692,3.4517,1.0704; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.7716383148 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0184688485 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980491 0.000000 0.981315 1.539233 0.000000 4.713827 4.387495 4.759267 0.000000 3.699839 3.245992 3.262286 3.193060 0.000000 3.786475 3.413280 3.457594 2.259948 0.987437 0.000000 3.992176 4.572883 3.429055 4.582509 4.287972 3.909906 0.000000 3.446194 4.003769 3.093162 3.959072 4.098454 3.604897 0.980568 0.000000 4.643014 4.151437 4.169471 3.592654 0.965010 1.561453 4.942937 4.856904 0.000000 4.663966 5.107925 4.089333 4.298630 4.213825 3.733624 0.965196 1.542622 4.728266 0.000000 4.291646 4.104066 4.176939 0.965170 2.734880 1.753932 3.674265 3.136233 3.215882 3.366596 0.000000 3.621477 3.584030 3.608201 1.546609 3.061540 2.193260 3.189284 2.461817 3.752529 3.105100 0.982365 0.000000 2.725307 3.109225 2.909469 3.223851 4.056172 3.470924 2.776242 1.809260 4.933786 3.197102 2.757071 1.783119 0.000000 3.244693 3.660435 3.616576 3.721355 4.956501 4.340635 3.453080 2.483922 5.831605 3.893125 3.428676 2.456720 0.964765 0.000000 1.749815 2.201337 2.079049 3.639592 3.806330 3.436812 3.098270 2.252140 4.750686 3.668044 3.198481 2.306299 0.989262 1.570328 0.000000 2.823676 3.130207 1.859551 4.966623 2.821901 3.160941 2.821587 3.008949 3.487750 3.258896 4.166065 3.892991 3.733702 4.622241 3.291188 0.000000 2.968013 2.981445 2.137985 4.298489 1.856513 2.292615 3.169939 3.228972 2.516001 3.386223 3.552105 3.461842 3.721877 4.663767 3.332483 0.977881 0.000000 3.076714 3.531064 2.207638 4.719930 3.171913 3.223046 1.850089 2.160957 3.850430 2.331525 3.837641 3.489973 3.249755 4.124412 3.031760 0.979615 1.544113 0.000000 2.808503 1.840876 3.081949 4.121445 2.767858 3.096398 5.733970 5.197910 3.415224 6.024237 4.110474 3.978508 4.259974 4.848324 3.586456 4.049812 3.478256 4.586319 0.000000 2.978045 2.148382 2.963328 3.650616 1.800723 2.238012 5.210713 4.775916 2.440451 5.391304 3.519239 3.543416 4.108844 4.838405 3.555328 3.489942 2.760398 4.016934 0.981891 0.000000 3.273919 2.344216 3.473954 5.024191 3.244192 3.782578 6.384115 5.930551 3.754796 6.706692 4.986209 4.890105 5.108897 5.705212 4.360748 4.353944 3.828427 5.040200 0.964978 1.546593 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.6156,-1.8025,.9639;1.4469,-1.2839,.9275;.2965,-1.7852,.0361;.0594,2.8784,.9557;1.2315,1.0132,-1.3558;.6377,1.5565,-.7837;-2.7588,-.3734,-.62;-2.3436,-.1876,.2487;1.5392,1.5995,-2.0579;-2.9354,.4954,-1.0015;-.4516,2.311,.3654;-.7406,1.5552,.9224;-1.2663,.0318,1.6856;-1.5611,-.0395,2.6015;-.5684,-.6566,1.5529;-.3152,-1.3274,-1.6593;.2252,-.5127,-1.6806;-1.2046,-1.0179,-1.3893;2.8437,-.1369,.5779;2.3883,.3034,-.1724;3.57,-.6308,.1783; 1.3380509 0.9633464 0.8986497 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361331678701 -535.361331679 1 5.335118095181e+02 -2.049331239898e+03 5.886964194683e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7960 159.04 0.0470 0.000 35 36 0.68949 -535.074833975 2 Singlet-A 7.9625 155.71 0.0222 0.000 31 36 0.21838 33 36 0.63827 33 37 -0.12313 3 Singlet-A 7.9775 155.42 0.0196 0.000 32 36 0.16603 34 36 0.66628 4 Singlet-A 7.9986 155.01 0.0496 0.000 31 36 -0.23315 32 36 0.60652 32 37 0.16564 33 36 0.10057 34 36 -0.12947 5 Singlet-A 8.0662 153.71 0.1378 0.000 31 36 0.59600 32 36 0.22272 33 36 -0.16504 33 37 0.10623 34 36 -0.13475 6 Singlet-A 8.1679 151.79 0.0097 0.000 29 36 -0.11704 29 37 -0.10465 30 36 0.66549 7 Singlet-A 8.2314 150.62 0.1985 0.000 29 36 0.66551 30 36 0.10725 30 37 -0.11184 8 Singlet-A 8.8834 139.57 0.0004 0.000 35 37 0.69620 9 Singlet-A 8.9457 138.60 0.0187 0.000 31 37 -0.12135 33 36 0.18363 33 37 0.57537 33 38 -0.13651 33 40 -0.12263 34 37 -0.16161 10 Singlet-A 9.0557 136.91 0.0233 0.000 32 36 -0.19309 32 37 0.58512 32 38 -0.10141 32 39 0.19811 32 40 0.13157 35 39 -0.10570 11 Singlet-A 9.0872 136.44 0.0004 0.000 33 37 0.19555 34 37 0.64335 35 39 0.11475 12 Singlet-A 9.1887 134.93 0.0151 0.000 29 37 -0.15274 30 36 -0.10318 30 37 -0.12442 31 37 0.39786 33 37 0.12754 33 38 0.16818 35 38 -0.26197 35 39 -0.34035 13 Singlet-A 9.2081 134.65 0.0245 0.000 28 36 0.12637 34 38 0.11799 35 38 -0.44240 35 39 0.46185 14 Singlet-A 9.2123 134.59 0.0512 0.000 29 37 -0.10530 30 37 -0.12169 31 37 0.36059 34 37 -0.13983 34 38 -0.14032 35 38 0.37988 35 39 0.29699 15 Singlet-A 9.2826 133.57 0.0509 0.000 29 36 0.14343 29 37 -0.12658 29 38 -0.10825 30 37 0.53198 30 38 0.25622 30 39 -0.10682 16 Singlet-A 9.3207 133.02 0.0108 0.000 28 36 -0.31096 29 37 -0.21256 30 37 -0.15682 31 36 0.10993 31 37 -0.17699 31 38 0.14526 31 39 0.33728 33 38 0.11224 33 39 0.12120 34 38 0.25305 17 Singlet-A 9.3457 132.66 0.0183 0.000 28 36 0.11129 29 37 0.38707 29 38 0.15224 30 37 0.10756 31 37 0.15828 31 38 0.17661 31 39 0.36144 33 39 0.17603 34 38 -0.12767 18 Singlet-A 9.3789 132.20 0.0199 0.000 29 37 0.15571 29 38 0.10772 31 37 0.24789 33 38 -0.25584 34 38 0.50422 35 38 0.12703 19 Singlet-A 9.4059 131.81 0.0365 0.000 28 36 0.25083 29 37 0.10619 30 38 -0.10312 31 37 -0.18272 31 39 -0.10694 32 38 -0.10549 33 38 0.46619 34 38 0.23966 35 38 0.16815 20 Singlet-A 9.4462 131.25 0.0247 0.000 28 36 0.13622 32 37 0.22832 32 38 0.43418 32 39 -0.41812 34 38 0.14188 PT1647.900S Mon Apr 24 16:05:20 2023 -19.13040 -19.12950 -19.12609 -19.12341 -19.12317 -19.11381 -19.11159 -1.02853 -1.02032 -1.01416 -1.01087 -1.00359 -1.00104 -0.98961 -0.54634 -0.54262 -0.53242 -0.52914 -0.52815 -0.52020 -0.51831 -0.42919 -0.42740 -0.40882 -0.40034 -0.40011 -0.38793 -0.37380 -0.33081 -0.32925 -0.32473 -0.32137 -0.32008 -0.31915 -0.31152 0.00688 0.04367 0.05603 0.05834 0.08052 0.09015 0.10766 0.11477 0.11589 0.13517 0.14426 0.15277 0.15493 0.15755 0.16237 0.17525 0.17886 0.18488 0.19651 0.20401 0.21609 0.22349 0.23047 0.23405 0.24104 0.24475 0.25971 0.26381 0.26734 0.27161 0.27668 0.28207 0.28418 0.29483 0.30044 0.36037 0.36326 0.39030 0.41446 0.45748 0.45883 0.47924 0.50979 0.51705 0.53027 0.54368 0.54803 0.55176 0.57451 0.58368 0.59807 0.61777 0.63272 0.63946 0.64510 0.67614 0.90393 0.91846 0.96230 0.97006 0.97490 0.99311 1.01376 1.02118 1.03293 1.04198 1.05453 1.05798 1.06792 1.07127 1.07592 1.08047 1.08573 1.09130 1.10467 1.10754 1.13727 1.23137 1.24303 1.26038 1.26487 1.27668 1.29516 1.31152 1.31468 1.32720 1.34500 1.36574 1.37376 1.39137 1.40675 1.42573 1.43514 1.44170 1.48615 1.49641 1.54521 1.55221 1.57249 1.58757 1.59653 1.61041 1.64368 1.65966 1.68944 1.70953 1.72487 1.74122 1.76485 1.78121 1.81014 1.84581 2.01844 2.03212 2.03307 2.05055 2.05534 2.21929 2.24767 2.27741 2.30603 2.31484 2.34374 2.36437 2.40553 2.45498 2.54830 2.56114 2.58285 2.59480 2.60647 2.66619 2.69231 2.70228 2.72106 2.73832 2.75272 2.78174 2.81526 2.83767 3.06337 3.07332 3.09048 3.09592 3.09920 3.11361 3.12318 3.13580 3.14394 3.15564 3.16585 3.17054 3.18566 3.20921 3.29863 3.31366 3.31727 3.32861 3.33486 3.35622 3.36466 3.67417 3.68865 3.70416 3.72454 3.73733 3.74341 3.78657 3.89355 3.90012 3.91615 3.92617 3.93031 3.93950 3.95063 5.00034 5.00565 5.01744 5.01916 5.03620 5.04061 5.05916 5.34051 5.37104 5.39645 5.40924 5.46489 5.47524 5.48493 5.63350 5.65166 5.66422 5.66806 5.68291 5.72895 5.75075 49.87174 49.88656 49.89049 49.91559 49.92975 49.93247 49.97162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.738535 0.386768 0.346219 0.318534 -0.749761 0.420741 -0.705199 0.390204 0.344879 0.307456 -0.723152 0.407778 -0.758489 0.349026 0.401400 -0.772583 0.378657 0.405518 -0.739014 0.406571 0.322982 0.00000 2.1278 6.8235 1.1902 7.2460 -44.9333 -52.7531 -42.6574 -2.3184 -11.9818 -3.7900 1.8480 -5.9718 4.1238 -2.3184 -11.9818 -3.7900 43.9275 43.9206 24.4540 15.3419 5.8019 -13.9693 -11.2025 30.9881 3.5733 2.2793 -802.6429 -530.8136 -364.7319 -111.4201 -64.6943 48.0965 23.8426 -72.7552 -42.3288 -224.5430 -186.4508 -158.8242 -31.5669 -18.6929 10.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3613317 RMSD=3.593e-09 PG=C01 [X(H14O7)] 0 -1.0746598821 1.3244673721 -1.3162103086 0 -0.6197479021 1.9419704125 -0.7053846019 0 -1.5411091996 0.7089651638 -0.7107679167 0 2.933087311 -0.3002084181 0.5595699155 0 0.1916737324 0.4059127394 2.0366191573 0 0.9306191015 -0.0638049881 1.5801584669 0 -0.7575926493 -2.6267825416 -0.8423310536 0 -0.1431299937 -1.9931099467 -1.2694246801 0 0.3498624891 0.3014193799 2.9828234415 0 -0.209047469 -3.126729786 -0.2252774417 0 2.1283858535 -0.8331183542 0.5555665501 0 1.7511238356 -0.7214968634 -0.3445756342 0 0.8101331685 -0.5697977098 -1.8515714153 0 1.2042061523 -0.5023187316 -2.7295944131 0 0.1726330343 0.1814645525 -1.7630399526 0 -2.0275522313 -0.5434589217 0.5748199488 0 -1.3194837442 -0.255182463 1.184563801 0 -1.6527624323 -1.3302765619 0.1274997173 0 0.2354361081 2.8136811467 0.6721513074 0 0.2188027284 2.0352555666 1.270387597 0 -0.3691810215 3.4516682046 1.0703899297 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0747,1.3245,-1.3162;-.6197,1.942,-.7054;-1.5411,.709,-.7108;2.9331,-.3002,.5596;.1917,.4059,2.0366;.9306,-.0638,1.5802;-.7576,-2.6268,-.8423;-.1431,-1.9931,-1.2694;.3499,.3014,2.9828;-.209,-3.1267,-.2253;2.1284,-.8331,.5556;1.7511,-.7215,-.3446;.8101,-.5698,-1.8516;1.2042,-.5023,-2.7296;.1726,.1815,-1.763;-2.0276,-.5435,.5748;-1.3195,-.2552,1.1846;-1.6528,-1.3303,.1275;.2354,2.8137,.6722;.2188,2.0353,1.2704;-.3692,3.4517,1.0704; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 391.7716383148 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0184688485 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980491 0.000000 0.981315 1.539233 0.000000 4.713827 4.387495 4.759267 0.000000 3.699839 3.245992 3.262286 3.193060 0.000000 3.786475 3.413280 3.457594 2.259948 0.987437 0.000000 3.992176 4.572883 3.429055 4.582509 4.287972 3.909906 0.000000 3.446194 4.003769 3.093162 3.959072 4.098454 3.604897 0.980568 0.000000 4.643014 4.151437 4.169471 3.592654 0.965010 1.561453 4.942937 4.856904 0.000000 4.663966 5.107925 4.089333 4.298630 4.213825 3.733624 0.965196 1.542622 4.728266 0.000000 4.291646 4.104066 4.176939 0.965170 2.734880 1.753932 3.674265 3.136233 3.215882 3.366596 0.000000 3.621477 3.584030 3.608201 1.546609 3.061540 2.193260 3.189284 2.461817 3.752529 3.105100 0.982365 0.000000 2.725307 3.109225 2.909469 3.223851 4.056172 3.470924 2.776242 1.809260 4.933786 3.197102 2.757071 1.783119 0.000000 3.244693 3.660435 3.616576 3.721355 4.956501 4.340635 3.453080 2.483922 5.831605 3.893125 3.428676 2.456720 0.964765 0.000000 1.749815 2.201337 2.079049 3.639592 3.806330 3.436812 3.098270 2.252140 4.750686 3.668044 3.198481 2.306299 0.989262 1.570328 0.000000 2.823676 3.130207 1.859551 4.966623 2.821901 3.160941 2.821587 3.008949 3.487750 3.258896 4.166065 3.892991 3.733702 4.622241 3.291188 0.000000 2.968013 2.981445 2.137985 4.298489 1.856513 2.292615 3.169939 3.228972 2.516001 3.386223 3.552105 3.461842 3.721877 4.663767 3.332483 0.977881 0.000000 3.076714 3.531064 2.207638 4.719930 3.171913 3.223046 1.850089 2.160957 3.850430 2.331525 3.837641 3.489973 3.249755 4.124412 3.031760 0.979615 1.544113 0.000000 2.808503 1.840876 3.081949 4.121445 2.767858 3.096398 5.733970 5.197910 3.415224 6.024237 4.110474 3.978508 4.259974 4.848324 3.586456 4.049812 3.478256 4.586319 0.000000 2.978045 2.148382 2.963328 3.650616 1.800723 2.238012 5.210713 4.775916 2.440451 5.391304 3.519239 3.543416 4.108844 4.838405 3.555328 3.489942 2.760398 4.016934 0.981891 0.000000 3.273919 2.344216 3.473954 5.024191 3.244192 3.782578 6.384115 5.930551 3.754796 6.706692 4.986209 4.890105 5.108897 5.705212 4.360748 4.353944 3.828427 5.040200 0.964978 1.546593 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.6156,-1.8025,.9639;1.4469,-1.2839,.9275;.2965,-1.7852,.0361;.0594,2.8784,.9557;1.2315,1.0132,-1.3558;.6377,1.5565,-.7837;-2.7588,-.3734,-.62;-2.3436,-.1876,.2487;1.5392,1.5995,-2.0579;-2.9354,.4954,-1.0015;-.4516,2.311,.3654;-.7406,1.5552,.9224;-1.2663,.0318,1.6856;-1.5611,-.0395,2.6015;-.5684,-.6566,1.5529;-.3152,-1.3274,-1.6593;.2252,-.5127,-1.6806;-1.2046,-1.0179,-1.3893;2.8437,-.1369,.5779;2.3883,.3034,-.1724;3.57,-.6308,.1783; 1.3380509 0.9633464 0.8986497 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.86D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366842194233 -535.380357199842 -0.013515005609 -535.380419913394 -0.000062713552 -535.380431801761 -0.000011888367 -535.380438371116 -0.000006569354 -535.380438417887 -0.000000046771 -535.380438433014 -0.000000015128 -535.380438433216 -0.000000000201 -535.380438433 8 5.334638655608e+02 -2.049473193443e+03 5.888672102164e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT510.300S Mon Apr 24 16:06:25 2023 -19.13006 -19.12917 -19.12586 -19.12325 -19.12298 -19.11353 -19.11144 -1.02756 -1.01938 -1.01304 -1.00975 -1.00249 -0.99990 -0.98840 -0.54526 -0.54152 -0.53135 -0.52797 -0.52703 -0.51905 -0.51710 -0.42915 -0.42741 -0.40905 -0.40062 -0.40037 -0.38801 -0.37402 -0.33100 -0.32946 -0.32501 -0.32164 -0.32031 -0.31928 -0.31173 0.00579 0.04207 0.05419 0.05676 0.07883 0.08852 0.10673 0.11378 0.11491 0.13420 0.14327 0.15154 0.15342 0.15571 0.16049 0.17280 0.17746 0.18153 0.19327 0.20126 0.21306 0.21963 0.22665 0.23112 0.23599 0.24026 0.25594 0.25753 0.26482 0.26970 0.27333 0.27901 0.28111 0.28923 0.29427 0.34464 0.35040 0.36886 0.39767 0.43657 0.44665 0.46100 0.48755 0.49196 0.50373 0.50700 0.51579 0.51830 0.52949 0.54412 0.54926 0.56361 0.57082 0.57993 0.59435 0.61132 0.62745 0.63244 0.63709 0.65055 0.66478 0.68686 0.69455 0.70422 0.72541 0.73138 0.74265 0.75903 0.76504 0.78443 0.80126 0.81295 0.83426 0.84388 0.85371 0.87100 0.87862 0.88395 0.89606 0.91025 0.91680 0.92094 0.92239 0.92701 0.94731 0.95495 0.96481 0.97239 0.99246 0.99998 1.00616 1.01500 1.02358 1.03413 1.04231 1.05554 1.06337 1.06876 1.07820 1.08505 1.09390 1.09820 1.11462 1.12217 1.13071 1.14325 1.15851 1.17098 1.18106 1.18946 1.21759 1.22789 1.23868 1.25741 1.26778 1.27793 1.28839 1.30472 1.32289 1.34155 1.34868 1.36065 1.37804 1.38447 1.40300 1.43506 1.44716 1.46023 1.48461 1.49713 1.50464 1.52883 1.54750 1.55540 1.56684 1.57974 1.60028 1.60361 1.62355 1.64859 1.66335 1.69623 1.71973 1.73174 1.77566 1.83771 1.84071 1.86338 1.94665 1.95243 2.03158 2.07744 2.09288 2.15932 2.18236 2.19153 2.21306 2.25064 2.30147 2.30282 2.33836 2.70010 2.70712 2.72483 2.72866 2.73516 2.74919 2.77954 2.79732 2.80928 2.84311 2.85652 2.90459 2.96997 2.97683 3.09868 3.10724 3.12934 3.14769 3.16075 3.18644 3.19991 3.21888 3.23105 3.24274 3.26288 3.28112 3.30911 3.33129 3.33162 3.35498 3.37066 3.39191 3.40064 3.40459 3.42988 3.44435 3.45683 3.46464 3.48335 3.48877 3.49493 3.50335 3.51649 3.53184 3.54978 3.55208 3.58331 3.59910 3.63202 3.77872 3.80921 3.82548 3.85006 3.86295 3.94130 3.96023 4.00909 4.01680 4.02770 4.04029 4.05567 4.12071 4.12874 4.14861 4.17259 4.19031 4.20982 4.22773 4.23835 4.26220 4.32829 4.33495 4.33797 4.36304 4.37080 4.37596 4.42973 4.63358 4.63969 4.64385 4.64805 4.65925 4.75753 4.77022 4.81368 4.84510 4.85526 4.87736 4.88283 4.90457 4.90893 5.01544 5.02158 5.03649 5.04632 5.05264 5.14027 5.14428 5.15186 5.18520 5.20170 5.21488 5.21787 5.24082 5.25448 5.27415 5.27602 5.28410 5.29951 5.30876 5.31708 5.32733 5.33755 5.36453 5.37524 5.39211 5.39303 5.40387 5.41075 5.42640 5.44421 5.45603 5.45874 5.46923 5.54950 5.56415 5.58248 5.58427 5.58867 5.59665 5.60042 5.60789 5.62673 5.63085 5.65977 5.67345 5.71940 5.72993 5.74506 5.76516 5.78919 5.79761 5.81464 5.86350 5.89105 5.89476 5.93583 6.93079 6.94219 6.95756 6.96211 6.98645 6.99844 7.00805 7.01574 7.02693 7.04200 7.07365 7.08224 7.10682 7.15920 14.35692 14.36184 14.37122 14.37359 14.37694 14.37938 14.38574 14.38893 14.39592 14.40030 14.40278 14.41609 14.44008 14.44727 14.45202 14.46503 14.46626 14.47943 14.48858 14.49287 14.50315 14.66890 14.67181 14.68214 14.68320 14.68555 14.69876 14.71680 15.05611 15.06139 15.06910 15.07075 15.07650 15.08328 15.08904 50.00170 50.00597 50.01711 50.04312 50.05078 50.07325 50.07997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.817167 0.417323 0.395244 0.294820 -0.745994 0.474426 -0.733899 0.435311 0.305562 0.286602 -0.775904 0.466061 -0.752767 0.308601 0.456937 -0.835444 0.404149 0.432015 -0.779771 0.469426 0.294469 -0.00000 2.0144 6.5435 1.1861 6.9485 -44.5597 -51.9445 -42.2029 -2.1362 -11.4904 -3.7129 1.6760 -5.7088 4.0328 -2.1362 -11.4904 -3.7129 42.1368 42.3308 24.0991 14.5313 5.0131 -13.4524 -10.6078 29.6289 3.1072 2.0681 -798.1990 -523.8485 -362.6132 -107.3722 -59.8355 47.1122 22.9410 -71.7902 -41.1397 -223.1090 -184.1123 -156.3344 -30.5486 -17.2948 10.9809 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3804384 RMSD=7.820e-09 Dipole=2.478914,0.2661926,1.1214181 Quadrupole=-5.1538108,-3.0881969,8.2420077,-4.3105761,-3.7816303,3.5361355 PG=C01 [X(H14O7)] 0 -1.0746598821 1.3244673721 -1.3162103086 0 -0.6197479021 1.9419704125 -0.7053846019 0 -1.5411091996 0.7089651638 -0.7107679167 0 2.933087311 -0.3002084181 0.5595699155 0 0.1916737324 0.4059127394 2.0366191573 0 0.9306191015 -0.0638049881 1.5801584669 0 -0.7575926493 -2.6267825416 -0.8423310536 0 -0.1431299937 -1.9931099467 -1.2694246801 0 0.3498624891 0.3014193799 2.9828234415 0 -0.209047469 -3.126729786 -0.2252774417 0 2.1283858535 -0.8331183542 0.5555665501 0 1.7511238356 -0.7214968634 -0.3445756342 0 0.8101331685 -0.5697977098 -1.8515714153 0 1.2042061523 -0.5023187316 -2.7295944131 0 0.1726330343 0.1814645525 -1.7630399526 0 -2.0275522313 -0.5434589217 0.5748199488 0 -1.3194837442 -0.255182463 1.184563801 0 -1.6527624323 -1.3302765619 0.1274997173 0 0.2354361081 2.8136811467 0.6721513074 0 0.2188027284 2.0352555666 1.270387597 0 -0.3691810215 3.4516682046 1.0703899297